3-(2-aminoethyl)-1H-indol-5-ol; hexanedioic acid

• ChemBase ID: 119496
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: [nH]1cc(c2c1ccc(c2)O)CCN.C(=O)(O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC(=O)O.NCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H12N2O.C6H10O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-5(8)3-1-2-4-6(9)10/h1-2,5-6,12-13H,3-4,11H2;1-4H2,(H,7,8)(H,9,10)
• InChIKey: QUDKLAIWRJDCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1H-indol-5-ol; hexanedioic acid
• IUPAC Traditional name: adipic acid; serotonin
• Synonyms: 3-(2-aminoethyl)-1H-indol-5-ol adipate

Database IDs

• PubChem SID: 162107869
• PubChem CID: 202856

CALCULATED PROPERTIES

• Acid pKa: 9.314034
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8204005
• LogD (pH = 7.4): -1.0317981
• Log P: 0.481548
• Molar Refractivity: 52.3538 cm^3
• Polarizability: 21.302618 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Adipate